methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate

C33H42N2O7 — CID 159065132

IUPACmethyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@@H](N)Cc1ccc(O)cc1.COC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4.C11H15NO3/c1-22(2,3)17-9-7-16(8-10-17)21(26)23-18(14-20(25)27-4)13-15-5-11-19(24)12-6-15;1-15-11(14)7-9(12)6-8-2-4-10(13)5-3-8/h5-12,18,24H,13-14H2,1-4H3,(H,23,26);2-5,9,13H,6-7,12H2,1H3/t18-;9-/m00/s1
InChIKeyJYYNXJUNSVNIEN-RZNWROEZSA-N
MW578.71 g/mol
LogP4.42
Rot. Bonds10

About methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate

methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate (PubChem CID 159065132) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate
PubChem CID159065132
Molecular FormulaC33H42N2O7
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Namemethyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@@H](N)Cc1ccc(O)cc1.COC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4.C11H15NO3/c1-22(2,3)17-9-7-16(8-10-17)21(26)23-18(14-20(25)27-4)13-15-5-11-19(24)12-6-15;1-15-11(14)7-9(12)6-8-2-4-10(13)5-3-8/h5-12,18,24H,13-14H2,1-4H3,(H,23,26);2-5,9,13H,6-7,12H2,1H3/t18-;9-/m00/s1
InChIKeyJYYNXJUNSVNIEN-RZNWROEZSA-N
XLogP4.42
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829
methyl (3R)-4-[4-[(4-hydroxybenzoyl)amino]phenyl]-3-(pyridine-3-carbonylamino)butanoate
CID 16751778
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
CID 82351798
3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
CID 154409880
ethyl 4-(4-tert-butylphenyl)-3-(ethylamino)butanoate
CID 82351797
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate (CID 159065132) is methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate is COC(=O)C[C@@H](N)Cc1ccc(O)cc1.COC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate?
The InChIKey is JYYNXJUNSVNIEN-RZNWROEZSA-N. The full InChI is InChI=1S/C22H27NO4.C11H15NO3/c1-22(2,3)17-9-7-16(8-10-17)21(26)23-18(14-20(25)27-4)13-15-5-11-19(24)12-6-15;1-15-11(14)7-9(12)6-8-2-4-10(13)5-3-8/h5-12,18,24H,13-14H2,1-4H3,(H,23,26);2-5,9,13H,6-7,12H2,1H3/t18-;9-/m00/s1.
What are the key properties of methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate?
methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate has a molecular weight of 578.71 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 159065132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).